CID 215971

Brn 1161883

Structural Information

Molecular Formula
C14H18N4O3S
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1SCCN3CCOCC3
InChI
InChI=1S/C14H18N4O3S/c1-16-13-3-2-11(18(19)20)10-12(13)15-14(16)22-9-6-17-4-7-21-8-5-17/h2-3,10H,4-9H2,1H3
InChIKey
SHKYBBFCTRLICI-UHFFFAOYSA-N
Compound name
4-[2-(1-methyl-5-nitrobenzimidazol-2-yl)sulfanylethyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.10995 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11723 168.4
[M+Na]+ 345.09917 181.6
[M+NH4]+ 340.14377 175.7
[M+K]+ 361.07311 177.9
[M-H]- 321.10267 173.3
[M+Na-2H]- 343.08462 173.1
[M]+ 322.10940 171.9
[M]- 322.11050 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.